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physics.chem-ph2024
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee +5
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These…
physics.comp-ph2024
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight-binding
Tammo van der Heide, Ben Hourahine, Bálint Aradi +2
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization a…